ID: ALA83527

Max Phase: Phase

Molecular Formula: C16H16O3

Molecular Weight: 256.30

Molecule Type: Small molecule

Representations

Synonyms (5): 4-(3,5-Dimethoxystyryl)Phenol | Pterostilben | Pterostilbene | Pterostilbene, (e)- | Trans-pterostilbene
Synonyms from Alternative Forms(5):

Canonical SMILES:  COc1cc(/C=C/c2ccc(O)cc2)cc(OC)c1

Standard InChI:  InChI=1S/C16H16O3/c1-18-15-9-13(10-16(11-15)19-2)4-3-12-5-7-14(17)8-6-12/h3-11,17H,1-2H3/b4-3+

Standard InChI Key:  VLEUZFDZJKSGMX-ONEGZZNKSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: Yes

Availability: No

Prodrug: No

Properties

Molecular Weight: 256.30

Molecular Weight (Monoisotopic): 256.1099

AlogP: 3.58

#Rotatable Bonds: 4

Polar Surface Area: 38.69

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.00

CX Basic pKa:

CX LogP: 3.69

CX LogD: 3.68

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.85

Np Likeness Score: 0.38

References

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39. Unpublished dataset, 

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Source

Source(6):

• Scientific Literature
• PubChem BioAssays
• Clinical Candidates
• CO-ADD antimicrobial screening data
• IMI-CARE SARS-CoV-2 Data
• Fraunhofer HDAC6